User f05f6b8c05
25-10-2012 10:09:44
Hi,
Is there an API method to detect meso compounds? All the API methods I typically use only examine single atoms, and do not consider the entire molecule.
Thank you for any guidance.
Andrew
User f05f6b8c05
25-10-2012 10:09:44
Hi,
Is there an API method to detect meso compounds? All the API methods I typically use only examine single atoms, and do not consider the entire molecule.
Thank you for any guidance.
Andrew
ChemAxon fc046975bc
29-10-2012 10:41:41
Hi,
Unfortunately, we do not have such method currently.
Best Regards,
Peter
User f05f6b8c05
30-10-2012 07:40:02
Thank you for the reply.
Would a reasonable work-around be (for structure with any chiral centers)?:
1) Recover enantiomer by Stereochemistry.getEnantiomer()
2) Stringently match original structure with enantiomer .. if they are the same, then the molecule is meso
ChemAxon fc046975bc
30-10-2012 08:43:35
It seems to me, that it could work.
Best,
Peter